FMO DATABASE

FMODB ID: QVQZY

Calculation Name: 4JOI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4JOI

Chain ID: A

ChEMBL ID:

UniProt ID: Q9H668

Base Structure: X-ray

Registration Date: 2023-09-24

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	141
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1338445.960604
FMO2-HF: Nuclear repulsion	1280720.729343
FMO2-HF: Total energy	-57725.23126
FMO2-MP2: Total energy	-57894.923999

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:24:LEU)

Summations of interaction energy for fragment #1(A:24:LEU)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-0.517	0.997	-0.014	-0.764	-0.738	0.002

Interaction energy analysis for fragmet #1(A:24:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.034 / q_NPA : -0.002

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	26	PHE	0	-0.047	-0.035	3.849	-2.344	-0.993	-0.013	-0.746	-0.593	0.002
4	A	27	ALA	0	0.024	0.012	6.416	0.206	0.206	0.000	0.000	0.000	0.000
5	A	28	LYS	1	0.782	0.887	7.778	-0.610	-0.610	0.000	0.000	0.000	0.000
6	A	29	LEU	0	0.023	0.013	9.866	0.084	0.084	0.000	0.000	0.000	0.000
7	A	30	TYR	0	0.039	0.019	13.256	-0.044	-0.044	0.000	0.000	0.000	0.000
8	A	31	ILE	0	-0.044	-0.038	15.932	0.007	0.007	0.000	0.000	0.000	0.000
9	A	32	ARG	1	0.865	0.926	17.796	-0.121	-0.121	0.000	0.000	0.000	0.000
10	A	33	ASP	-1	-0.732	-0.843	15.042	0.259	0.259	0.000	0.000	0.000	0.000
11	A	34	ILE	0	-0.051	-0.030	12.671	-0.014	-0.014	0.000	0.000	0.000	0.000
12	A	35	LEU	0	-0.032	-0.010	15.007	-0.033	-0.033	0.000	0.000	0.000	0.000
13	A	36	ASP	-1	-0.901	-0.924	17.869	0.132	0.132	0.000	0.000	0.000	0.000
14	A	37	MET	0	-0.027	0.006	11.344	0.024	0.024	0.000	0.000	0.000	0.000
15	A	38	LYS	1	0.955	0.974	15.886	-0.132	-0.132	0.000	0.000	0.000	0.000
16	A	39	GLU	-1	-0.771	-0.872	14.014	-0.050	-0.050	0.000	0.000	0.000	0.000
17	A	40	SER	0	-0.023	-0.018	12.633	0.016	0.016	0.000	0.000	0.000	0.000
18	A	41	ARG	1	0.956	0.964	14.547	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	42	GLN	0	-0.011	-0.004	15.174	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	43	VAL	0	-0.037	-0.016	10.067	-0.024	-0.024	0.000	0.000	0.000	0.000
21	A	44	PRO	0	0.042	0.020	12.443	0.000	0.000	0.000	0.000	0.000	0.000
22	A	45	GLY	0	-0.034	-0.015	12.130	-0.049	-0.049	0.000	0.000	0.000	0.000
23	A	46	VAL	0	-0.067	-0.027	7.580	-0.080	-0.080	0.000	0.000	0.000	0.000
24	A	47	PHE	0	-0.017	-0.007	9.487	0.022	0.022	0.000	0.000	0.000	0.000
25	A	48	LEU	0	-0.029	-0.014	10.092	0.072	0.072	0.000	0.000	0.000	0.000
26	A	49	TYR	0	-0.008	-0.020	11.841	-0.050	-0.050	0.000	0.000	0.000	0.000
27	A	50	ASN	0	-0.042	-0.026	12.753	0.034	0.034	0.000	0.000	0.000	0.000
28	A	51	GLY	0	0.010	0.008	13.424	0.020	0.020	0.000	0.000	0.000	0.000
29	A	52	HIS	0	-0.033	-0.021	8.713	0.245	0.245	0.000	0.000	0.000	0.000
30	A	53	PRO	0	-0.025	-0.006	5.915	-0.105	-0.105	0.000	0.000	0.000	0.000
31	A	54	ILE	0	0.013	0.013	5.597	0.159	0.159	0.000	0.000	0.000	0.000
32	A	55	LYS	1	0.908	0.942	4.946	0.626	0.626	0.000	0.000	0.000	0.000
33	A	56	GLN	0	-0.022	-0.002	4.469	0.185	0.348	-0.001	-0.018	-0.145	0.000
34	A	57	VAL	0	0.048	0.030	6.570	0.325	0.325	0.000	0.000	0.000	0.000
35	A	58	ASP	-1	-0.784	-0.862	9.205	-0.042	-0.042	0.000	0.000	0.000	0.000
36	A	59	VAL	0	0.048	0.038	11.714	0.069	0.069	0.000	0.000	0.000	0.000
37	A	60	LEU	0	-0.018	-0.028	15.181	-0.031	-0.031	0.000	0.000	0.000	0.000
38	A	61	GLY	0	0.032	0.020	18.657	0.018	0.018	0.000	0.000	0.000	0.000
39	A	62	THR	0	0.042	0.029	21.915	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	63	VAL	0	-0.032	-0.017	24.273	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	64	ILE	0	0.042	0.015	26.060	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	65	GLY	0	0.007	-0.004	27.527	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	66	VAL	0	-0.010	0.003	27.104	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	67	ARG	1	0.930	0.964	27.586	0.025	0.025	0.000	0.000	0.000	0.000
45	A	68	GLU	-1	-0.753	-0.844	27.540	-0.052	-0.052	0.000	0.000	0.000	0.000
46	A	69	ARG	1	0.902	0.943	27.930	0.046	0.046	0.000	0.000	0.000	0.000
47	A	70	ASP	-1	-0.854	-0.915	29.123	-0.059	-0.059	0.000	0.000	0.000	0.000
48	A	71	ALA	0	0.027	0.009	25.510	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	72	PHE	0	-0.037	-0.025	23.159	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	73	TYR	0	0.021	0.014	23.947	0.012	0.012	0.000	0.000	0.000	0.000
51	A	74	SER	0	-0.009	0.003	23.023	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	75	TYR	0	0.039	0.006	21.891	0.008	0.008	0.000	0.000	0.000	0.000
53	A	76	GLY	0	0.043	0.028	22.398	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	77	VAL	0	-0.031	-0.023	19.916	0.001	0.001	0.000	0.000	0.000	0.000
55	A	78	ASP	-1	-0.824	-0.921	21.952	0.067	0.067	0.000	0.000	0.000	0.000
56	A	79	ASP	-1	-0.734	-0.842	19.248	0.137	0.137	0.000	0.000	0.000	0.000
57	A	80	SER	0	-0.079	-0.033	22.201	0.014	0.014	0.000	0.000	0.000	0.000
58	A	81	THR	0	-0.048	-0.042	20.724	0.007	0.007	0.000	0.000	0.000	0.000
59	A	82	GLY	0	-0.006	-0.022	21.571	0.000	0.000	0.000	0.000	0.000	0.000
60	A	83	VAL	0	0.022	0.009	22.380	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	84	ILE	0	0.000	0.009	16.831	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	85	ASN	0	0.011	0.015	20.949	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	86	CYS	0	0.003	0.005	18.320	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	87	ILE	0	0.004	0.019	18.726	0.002	0.002	0.000	0.000	0.000	0.000
65	A	88	CYS	0	-0.060	-0.035	18.277	-0.022	-0.022	0.000	0.000	0.000	0.000
66	A	89	TRP	0	0.034	0.014	17.258	0.022	0.022	0.000	0.000	0.000	0.000
67	A	90	LYS	1	0.798	0.908	21.252	0.063	0.063	0.000	0.000	0.000	0.000
68	A	91	LYS	1	0.921	0.958	23.230	0.068	0.068	0.000	0.000	0.000	0.000
69	A	92	LEU	0	-0.009	0.000	24.324	0.006	0.006	0.000	0.000	0.000	0.000
70	A	112	GLN	0	0.098	0.045	33.970	0.000	0.000	0.000	0.000	0.000	0.000
71	A	113	LEU	0	0.053	0.026	31.788	0.002	0.002	0.000	0.000	0.000	0.000
72	A	114	LYS	1	0.858	0.887	34.155	0.054	0.054	0.000	0.000	0.000	0.000
73	A	115	LYS	1	0.896	0.937	36.363	0.034	0.034	0.000	0.000	0.000	0.000
74	A	116	LEU	0	0.003	0.013	36.013	0.002	0.002	0.000	0.000	0.000	0.000
75	A	117	GLN	0	0.008	0.007	28.864	0.002	0.002	0.000	0.000	0.000	0.000
76	A	118	GLU	-1	-0.816	-0.869	32.720	-0.051	-0.051	0.000	0.000	0.000	0.000
77	A	119	THR	0	-0.004	-0.024	33.757	0.001	0.001	0.000	0.000	0.000	0.000
78	A	120	ILE	0	0.021	0.020	33.164	0.003	0.003	0.000	0.000	0.000	0.000
79	A	121	GLU	-1	-0.830	-0.901	28.244	-0.059	-0.059	0.000	0.000	0.000	0.000
80	A	122	GLN	0	-0.046	-0.016	31.768	0.004	0.004	0.000	0.000	0.000	0.000
81	A	123	LYS	1	0.859	0.917	34.128	0.024	0.024	0.000	0.000	0.000	0.000
82	A	124	THR	0	0.015	0.000	31.269	0.002	0.002	0.000	0.000	0.000	0.000
83	A	125	LYS	1	0.836	0.907	29.303	0.040	0.040	0.000	0.000	0.000	0.000
84	A	126	ILE	0	-0.009	0.009	23.650	0.003	0.003	0.000	0.000	0.000	0.000
85	A	127	GLU	-1	-0.978	-0.993	27.986	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	128	ILE	0	-0.045	-0.030	29.159	0.002	0.002	0.000	0.000	0.000	0.000
87	A	129	GLY	0	0.031	0.021	29.467	0.000	0.000	0.000	0.000	0.000	0.000
88	A	130	ASP	-1	-0.791	-0.861	26.557	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	131	THR	0	0.007	0.010	23.098	0.001	0.001	0.000	0.000	0.000	0.000
90	A	132	ILE	0	-0.031	-0.019	20.756	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	133	ARG	1	0.819	0.884	13.492	-0.040	-0.040	0.000	0.000	0.000	0.000
92	A	134	VAL	0	0.004	-0.008	14.923	-0.030	-0.030	0.000	0.000	0.000	0.000
93	A	135	ARG	1	0.873	0.937	9.000	0.207	0.207	0.000	0.000	0.000	0.000
94	A	136	GLY	0	0.062	0.029	10.853	-0.041	-0.041	0.000	0.000	0.000	0.000
95	A	137	SER	0	-0.054	-0.014	9.241	-0.092	-0.092	0.000	0.000	0.000	0.000
96	A	138	ILE	0	0.047	0.038	10.131	0.037	0.037	0.000	0.000	0.000	0.000
97	A	139	ARG	1	0.878	0.938	12.207	0.209	0.209	0.000	0.000	0.000	0.000
98	A	140	THR	0	0.042	0.010	15.191	0.029	0.029	0.000	0.000	0.000	0.000
99	A	141	TYR	0	-0.019	-0.018	18.268	-0.014	-0.014	0.000	0.000	0.000	0.000
100	A	142	ARG	1	0.898	0.937	21.439	0.057	0.057	0.000	0.000	0.000	0.000
101	A	143	GLU	-1	-0.937	-0.964	23.699	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	144	GLU	-1	-0.865	-0.911	22.959	0.008	0.008	0.000	0.000	0.000	0.000
103	A	145	ARG	1	0.773	0.872	15.802	-0.063	-0.063	0.000	0.000	0.000	0.000
104	A	146	GLU	-1	-0.883	-0.939	17.552	-0.068	-0.068	0.000	0.000	0.000	0.000
105	A	147	ILE	0	0.008	0.000	12.904	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	148	HIS	0	-0.070	-0.052	14.007	-0.020	-0.020	0.000	0.000	0.000	0.000
107	A	149	ALA	0	-0.022	-0.013	13.491	-0.053	-0.053	0.000	0.000	0.000	0.000
108	A	150	THR	0	-0.001	-0.019	10.376	-0.032	-0.032	0.000	0.000	0.000	0.000
109	A	151	THR	0	-0.061	-0.046	13.226	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	152	TYR	0	-0.024	-0.030	15.411	0.018	0.018	0.000	0.000	0.000	0.000
111	A	153	TYR	0	-0.019	0.001	17.229	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	154	LYS	1	0.894	0.931	21.388	0.021	0.021	0.000	0.000	0.000	0.000
113	A	155	VAL	0	-0.077	-0.041	21.302	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	156	ASP	-1	-0.879	-0.933	24.394	0.021	0.021	0.000	0.000	0.000	0.000
115	A	157	ASP	-1	-0.742	-0.886	25.679	0.072	0.072	0.000	0.000	0.000	0.000
116	A	158	PRO	0	0.006	0.016	27.785	0.004	0.004	0.000	0.000	0.000	0.000
117	A	159	VAL	0	-0.035	-0.026	30.270	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	160	TRP	0	0.023	0.007	27.254	0.004	0.004	0.000	0.000	0.000	0.000
119	A	161	ASN	0	-0.012	0.015	26.133	0.013	0.013	0.000	0.000	0.000	0.000
120	A	162	ILE	0	0.009	-0.005	21.254	0.014	0.014	0.000	0.000	0.000	0.000
121	A	163	GLN	0	-0.028	-0.022	22.037	0.018	0.018	0.000	0.000	0.000	0.000
122	A	164	ILE	0	0.031	0.016	23.049	0.016	0.016	0.000	0.000	0.000	0.000
123	A	165	ALA	0	-0.008	-0.001	22.006	0.015	0.015	0.000	0.000	0.000	0.000
124	A	166	ARG	1	0.829	0.890	14.565	-0.189	-0.189	0.000	0.000	0.000	0.000
125	A	167	MET	0	0.005	-0.008	19.482	0.026	0.026	0.000	0.000	0.000	0.000
126	A	168	LEU	0	-0.009	0.005	22.126	0.009	0.009	0.000	0.000	0.000	0.000
127	A	169	GLU	-1	-0.807	-0.893	15.739	0.342	0.342	0.000	0.000	0.000	0.000
128	A	170	LEU	0	-0.003	0.006	14.959	0.050	0.050	0.000	0.000	0.000	0.000
129	A	171	PRO	0	0.023	0.012	17.109	0.044	0.044	0.000	0.000	0.000	0.000
130	A	172	THR	0	-0.054	-0.023	17.946	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	173	ILE	0	-0.041	-0.030	12.047	0.029	0.029	0.000	0.000	0.000	0.000
132	A	174	TYR	0	-0.036	-0.045	14.332	0.107	0.107	0.000	0.000	0.000	0.000
133	A	175	ARG	1	0.993	1.007	15.727	-0.211	-0.211	0.000	0.000	0.000	0.000
134	A	176	LYS	1	0.903	0.960	15.422	-0.428	-0.428	0.000	0.000	0.000	0.000
135	A	177	VAL	0	-0.039	-0.011	9.728	0.048	0.048	0.000	0.000	0.000	0.000
136	A	178	TYR	0	-0.024	-0.023	8.816	0.084	0.084	0.000	0.000	0.000	0.000
137	A	179	ASP	-1	-0.792	-0.896	13.042	0.313	0.313	0.000	0.000	0.000	0.000
138	A	180	GLN	0	-0.077	-0.027	14.981	-0.083	-0.083	0.000	0.000	0.000	0.000
139	A	181	PRO	0	0.030	0.009	14.770	0.056	0.056	0.000	0.000	0.000	0.000
140	A	182	PHE	0	0.001	0.015	6.744	0.042	0.042	0.000	0.000	0.000	0.000
141	A	183	HIS	0	-0.042	-0.020	7.065	-0.113	-0.113	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:24:LEU)